Information card for entry 4313220

Structure parameters

• Formula: C12 H12 Br N4 O3 S2 V
• Calculated formula: C12 H12 Br N4 O3 S2 V
• SMILES: Brc1ccc2O[V]3(SC(SC)=N[N]3=Cc2c1)(=O)=O.[nH]1cc[nH+]c1
• Title of publication: Oxovanadium(IV) and -(V) Complexes of Dithiocarbazate-Based Tridentate Schiff Base Ligands: Syntheses, Structure, and Photochemical Reactivity of Compounds Involving Imidazole Derivatives as Coligands
• Authors of publication: Satyabrata Samanta; Dipesh Ghosh; Suman Mukhopadhyay; Akira Endo; Timothy J. R. Weakley; Muktimoy Chaudhury
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 1508 - 1517
• a: 6.668 ± 0.003 Å
• b: 13.963 ± 0.002 Å
• c: 18.441 ± 0.003 Å
• α: 90°
• β: 93.3 ± 0.02°
• γ: 90°
• Cell volume: 1714.1 ± 0.9 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections: 1.89
• Goodness-of-fit parameter for all reflections included in the refinement: 2.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No